4-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)phenol

• ChemBase ID: 315684
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(N2CCC(NCc3ccc(cc3)O)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1ccc(cc1)O
• InChI: InChI=1S/C19H26N4O/c1-2-3-16-13-20-14-22-19(16)23-10-8-17(9-11-23)21-12-15-4-6-18(24)7-5-15/h4-7,13-14,17,21,24H,2-3,8-12H2,1H3
• InChIKey: WUSPSTDJQJFWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)phenol
• IUPAC Traditional name: 4-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)phenol
• Synonyms: 4-({[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.079523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.104217954
• LogD (pH = 7.4): 1.0530521
• Log P: 2.4222832
• Molar Refractivity: 98.4575 cm^3
• Polarizability: 37.16732 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -2.2
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6